return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
HCN Hydrogen cyanide 180.0 180.0 0.0
CH2NOH formaldoxime 121.8 122.5 -0.8
CH2NOH formaldoxime 115.6 116.7 -1.2
N(CH3)3 Trimethylamine 111.7 113.1 -1.4
N(CH3)3 Trimethylamine 110.1 109.7 0.4
CH3NO2 Methane, nitro- 107.2 107.3 -0.1
C4H5N Pyrrole 121.5 120.9 0.6
CH3NHCH3 Dimethylamine 109.7 109.7 0.0
CH3NHCH3 Dimethylamine 108.2 109.2 -1.0
CH3NHCH3 Dimethylamine 113.8 114.2 -0.4
CH3NC methyl isocyanide 109.6 109.6 -0.0
CH3NO nitrosomethane 111.1 111.0 0.1
CH3NO nitrosomethane 107.3 107.1 0.1
CH2NH Methanimine 123.4 125.0 -1.6
CH2NH Methanimine 119.7 118.8 0.9

CCSD/6-31G(2df,p) for aHCN

Histogram of angle differences (in degrees) vs number of species


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2NH Methanimine -1.6
Most positive difference CH2NH Methanimine 0.9